8J35

Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with PF00835231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.569, 99.023, 59.538
Unit cell angles	90.00, 108.49, 90.00

Refinement procedure

Resolution	52.700 - 1.790
R-factor	0.199261931694
Rwork	0.198
R-free	0.22833
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.862
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.460	1.890
High resolution limit [Å]	1.790	1.790
Rmerge	0.052	0.686
Number of reflections	49430	6844
<I/σ(I)>	19.4
Completeness [%]	86.0
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20~24%PEG3350,0.12~0.21M sodium sulfate